NAV

BMS-903452

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
BMS-903452
DrugBank Accession Number
DB11773
Background

BMS-903452 has been used in trials studying the treatment of Diabetes.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 513.37
Monoisotopic: 512.0488098
Chemical Formula
C21H19Cl2FN4O4S
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzenesulfonyl compounds
Direct Parent
Benzenesulfonyl compounds
Alternative Parents
Dialkylarylamines / Pyridinones / Alkyl aryl ethers / Aminopyrimidines and derivatives / Halopyrimidines / Fluorobenzenes / Dihydropyridines / Piperidines / Aryl chlorides / Aryl fluorides
show 9 more
Substituents
Alkyl aryl ether / Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl fluoride / Aryl halide / Azacycle / Benzenesulfonyl group / Dialkylarylamine
show 26 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
49731B9ULN
CAS number
1339944-47-6
InChI Key
OGIAVRWXUPYGGC-UHFFFAOYSA-N
InChI
InChI=1S/C21H19Cl2FN4O4S/c1-33(30,31)15-2-3-18(17(24)8-15)28-12-16(23)19(9-20(28)29)32-14-4-6-27(7-5-14)21-25-10-13(22)11-26-21/h2-3,8-12,14H,4-7H2,1H3
IUPAC Name
5-chloro-4-{[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy}-1-(2-fluoro-4-methanesulfonylphenyl)-1,2-dihydropyridin-2-one
SMILES
CS(=O)(=O)C1=CC=C(N2C=C(Cl)C(OC3CCN(CC3)C3=NC=C(Cl)C=N3)=CC2=O)C(F)=C1

References

General References
Not Available
PubChem Compound
53477157
PubChem Substance
347828125
ChemSpider
52083223
BindingDB
50026240
ChEMBL
CHEMBL3338194

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
1CompletedTreatmentDiabetes1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0185 mg/mLALOGPS
logP3.39ALOGPS
logP2.38Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)19.68Chemaxon
pKa (Strongest Basic)2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area92.7 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity125.66 m3·mol-1Chemaxon
Polarizability49.35 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0000190000-3b4600a239a67e716628
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-1101290000-2dc7286eedecd9ad3bf7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9001220000-88f202eb66665ededf4c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0000390000-63ec16f2f2902c44ab78
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03yj-8902630000-8139612a1ed3d0b74f8a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9221200000-7ca3547cc66ec15f2015
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-205.73265
predicted
DeepCCS 1.0 (2019)
[M+H]+208.12822
predicted
DeepCCS 1.0 (2019)
[M+Na]+214.04076
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:47 / Updated at June 12, 2020 16:53